N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C23H22ClFN4O2 — CID 53071139

IUPACN-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C23H22ClFN4O2/c1-15-19(24)8-3-9-20(15)26-23(31)16-5-4-12-28(14-16)21-10-11-22(30)29(27-21)18-7-2-6-17(25)13-18/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,26,31)
InChIKeyBCGRFWCRGAQALT-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.19
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53071139) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53071139
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC NameN-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C23H22ClFN4O2/c1-15-19(24)8-3-9-20(15)26-23(31)16-5-4-12-28(14-16)21-10-11-22(30)29(27-21)18-7-2-6-17(25)13-18/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,26,31)
InChIKeyBCGRFWCRGAQALT-UHFFFAOYSA-N
XLogP4.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069440
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53071173
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95069478
N-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071068
N-(3-chloro-2-methylphenyl)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxamide
CID 71795253
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 53071195
N-(4-bromo-3-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071152
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071102
N-cyclopentyl-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071132
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 95069718
(3S)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 95069324
(3S)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 95069461

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 53071139) is N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is BCGRFWCRGAQALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-15-19(24)8-3-9-20(15)26-23(31)16-5-4-12-28(14-16)21-10-11-22(30)29(27-21)18-7-2-6-17(25)13-18/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,26,31).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).